7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4O2S2 — CID 91833106

IUPAC7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(CN(C)Cc2cc(=O)n3nc(SC)sc3n2)c1
InChIInChI=1S/C16H18N4O2S2/c1-19(9-11-5-4-6-13(7-11)22-2)10-12-8-14(21)20-15(17-12)24-16(18-20)23-3/h4-8H,9-10H2,1-3H3
InChIKeyNVUWLPNRRQRVAJ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.51
Rot. Bonds6

About 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91833106) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID91833106
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(CN(C)Cc2cc(=O)n3nc(SC)sc3n2)c1
InChIInChI=1S/C16H18N4O2S2/c1-19(9-11-5-4-6-13(7-11)22-2)10-12-8-14(21)20-15(17-12)24-16(18-20)23-3/h4-8H,9-10H2,1-3H3
InChIKeyNVUWLPNRRQRVAJ-UHFFFAOYSA-N
XLogP2.51
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclohexyl-7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803359
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458009
1-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]methanamine
CID 171328466
7-[[methyl-[1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 91843520
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166926
[5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-1,2-oxazol-3-yl]methanamine
CID 62412644
7-[(4-methoxyphenyl)sulfanylmethyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874092
2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356947

Frequently Asked Questions

What is the IUPAC name of 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 91833106) is 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cccc(CN(C)Cc2cc(=O)n3nc(SC)sc3n2)c1.
What is the InChIKey of 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NVUWLPNRRQRVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-19(9-11-5-4-6-13(7-11)22-2)10-12-8-14(21)20-15(17-12)24-16(18-20)23-3/h4-8H,9-10H2,1-3H3.
What are the key properties of 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 362.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91833106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).